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NCID-ZINC01677088

 MMsINC code: MMs02312169
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)CCC(CC)CC
InChI:   InChI=1/C8H16O2/c1-3-7(4-2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.22577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.37161  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116455  Sterimol/B1: 2.52218  Sterimol/B2: 2.75334  Sterimol/B3: 3.13082
  Sterimol/B4: 6.40475  Sterimol/L: 10.9668 
 
 Surface and Volume Properties
  Accessible surface: 360.341  Positive charged surface: 250.895  Negative charged surface: 109.446  Volume: 161.75
  Hydrophobic surface: 217.324  Hydrophilic surface: 143.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02312170
NCID-ZINC01677088